5-cyclopropyl-N-[(2-hydroxy-5-nitrophenyl)methyl]-1-(2-methylphenyl)pyrazole-4-carboxamide

C21H20N4O4 — CID 46596652

IUPAC5-cyclopropyl-N-[(2-hydroxy-5-nitrophenyl)methyl]-1-(2-methylphenyl)pyrazole-4-carboxamide
SMILESCc1ccccc1-n1ncc(C(=O)NCc2cc([N+](=O)[O-])ccc2O)c1C1CC1
InChIInChI=1S/C21H20N4O4/c1-13-4-2-3-5-18(13)24-20(14-6-7-14)17(12-23-24)21(27)22-11-15-10-16(25(28)29)8-9-19(15)26/h2-5,8-10,12,14,26H,6-7,11H2,1H3,(H,22,27)
InChIKeyTZCQUTHFDYFZES-UHFFFAOYSA-N
MW392.42 g/mol
LogP3.60
Rot. Bonds6

About 5-cyclopropyl-N-[(2-hydroxy-5-nitrophenyl)methyl]-1-(2-methylphenyl)pyrazole-4-carboxamide

5-cyclopropyl-N-[(2-hydroxy-5-nitrophenyl)methyl]-1-(2-methylphenyl)pyrazole-4-carboxamide (PubChem CID 46596652) has the molecular formula C21H20N4O4 and a molecular weight of 392.42 g/mol. Its IUPAC name is 5-cyclopropyl-N-[(2-hydroxy-5-nitrophenyl)methyl]-1-(2-methylphenyl)pyrazole-4-carboxamide.

Molecular Properties

Compound Name5-cyclopropyl-N-[(2-hydroxy-5-nitrophenyl)methyl]-1-(2-methylphenyl)pyrazole-4-carboxamide
PubChem CID46596652
Molecular FormulaC21H20N4O4
Molecular Weight392.42 g/mol
Exact Mass392.15
IUPAC Name5-cyclopropyl-N-[(2-hydroxy-5-nitrophenyl)methyl]-1-(2-methylphenyl)pyrazole-4-carboxamide
SMILESCc1ccccc1-n1ncc(C(=O)NCc2cc([N+](=O)[O-])ccc2O)c1C1CC1
InChIInChI=1S/C21H20N4O4/c1-13-4-2-3-5-18(13)24-20(14-6-7-14)17(12-23-24)21(27)22-11-15-10-16(25(28)29)8-9-19(15)26/h2-5,8-10,12,14,26H,6-7,11H2,1H3,(H,22,27)
InChIKeyTZCQUTHFDYFZES-UHFFFAOYSA-N
XLogP3.60
TPSA110.29 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.42
LogP ≤ 53.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-cyclopropyl-N-[(2-hydroxy-5-nitrophenyl)methyl]-1-(2-methylphenyl)pyrazole-4-carboxamide?
The IUPAC name of 5-cyclopropyl-N-[(2-hydroxy-5-nitrophenyl)methyl]-1-(2-methylphenyl)pyrazole-4-carboxamide (CID 46596652) is 5-cyclopropyl-N-[(2-hydroxy-5-nitrophenyl)methyl]-1-(2-methylphenyl)pyrazole-4-carboxamide.
What is the SMILES notation for 5-cyclopropyl-N-[(2-hydroxy-5-nitrophenyl)methyl]-1-(2-methylphenyl)pyrazole-4-carboxamide?
The canonical SMILES for 5-cyclopropyl-N-[(2-hydroxy-5-nitrophenyl)methyl]-1-(2-methylphenyl)pyrazole-4-carboxamide is Cc1ccccc1-n1ncc(C(=O)NCc2cc([N+](=O)[O-])ccc2O)c1C1CC1.
What is the InChIKey of 5-cyclopropyl-N-[(2-hydroxy-5-nitrophenyl)methyl]-1-(2-methylphenyl)pyrazole-4-carboxamide?
The InChIKey is TZCQUTHFDYFZES-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N4O4/c1-13-4-2-3-5-18(13)24-20(14-6-7-14)17(12-23-24)21(27)22-11-15-10-16(25(28)29)8-9-19(15)26/h2-5,8-10,12,14,26H,6-7,11H2,1H3,(H,22,27).
What are the key properties of 5-cyclopropyl-N-[(2-hydroxy-5-nitrophenyl)methyl]-1-(2-methylphenyl)pyrazole-4-carboxamide?
5-cyclopropyl-N-[(2-hydroxy-5-nitrophenyl)methyl]-1-(2-methylphenyl)pyrazole-4-carboxamide has a molecular weight of 392.42 g/mol, XLogP of 3.60, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-cyclopropyl-N-[(2-hydroxy-5-nitrophenyl)methyl]-1-(2-methylphenyl)pyrazole-4-carboxamide is sourced from PubChem (CID 46596652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).